CID 644438

39695-71-1

Structural Information

Molecular Formula
C14H9NO3
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)O
InChI
InChI=1S/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKey
GEBDBXYYQHUKAU-UHFFFAOYSA-N
Compound name
3-phenyl-2,1-benzoxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

239.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06552 149.0
[M+Na]+ 262.04746 159.4
[M-H]- 238.05096 155.9
[M+NH4]+ 257.09206 166.1
[M+K]+ 278.02140 156.4
[M+H-H2O]+ 222.05550 142.0
[M+HCOO]- 284.05644 171.6
[M+CH3COO]- 298.07209 162.7
[M+Na-2H]- 260.03291 156.1
[M]+ 239.05769 152.2
[M]- 239.05879 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe